Transfluthrin_CONF33_gas

Title:	Transfluthrin_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF33_gas
Cl	-4.074276	1.479097	1.928848
Cl	-4.439353	3.024866	-0.479133
F	1.405591	0.592405	1.316592
F	4.348769	-2.113574	-1.147930
F	5.932758	0.007814	-1.577279
F	2.992321	2.721988	0.869984
O	0.697841	-1.677331	-0.410754
O	-0.598672	-2.204086	1.343227
C	-2.924235	-1.957333	-0.729787
C	-1.569106	-1.289792	-0.644100
C	-2.786120	-0.665652	0.018673
C	-3.229189	-3.203225	0.065793
C	-3.570532	-1.962610	-2.095769
C	-3.304296	0.605742	-0.499182
C	-0.477700	-1.780350	0.226724
C	-3.862104	1.566962	0.227110
C	1.892675	-1.958986	0.311445
C	2.833146	-0.809909	0.093962
C	2.516145	0.442962	0.600893
C	4.000422	-0.932203	-0.641183
C	4.821863	0.160700	-0.863393
C	3.331019	1.535618	0.375868
C	4.492449	1.400886	-0.359232
H	-1.228832	-0.819869	-1.559850
H	-2.800313	-0.768536	1.097531
H	-2.825188	-3.174488	1.073716
H	-4.310421	-3.329612	0.140681
H	-2.827495	-4.087283	-0.432738
H	-3.284167	-1.111890	-2.713190
H	-3.289401	-2.864274	-2.641584
H	-4.657745	-1.953674	-2.004463
H	-3.227683	0.793170	-1.562952
H	2.315385	-2.888413	-0.067482
H	1.683940	-2.096910	1.372859
H	5.133408	2.254020	-0.535106

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.717163
Cl2	C16	1.719732
F3	C19	1.329620
F4	C20	1.331832
F5	C21	1.329321
F6	C22	1.329038
O7	C15	1.341226
O7	C17	1.424264
O8	C15	1.200319
C9	C10	1.513052
C9	C13	1.511170
C9	C12	1.509368
C9	C11	1.499236
C10	H24	1.084072
C10	C11	1.519849
C10	C15	1.479915
C11	H25	1.083846
C11	C14	1.467352
C12	H28	1.091536
C12	H26	1.086256
C12	H27	1.091167
C13	H30	1.090847
C13	H31	1.091077
C13	H29	1.089467
C14	H32	1.082869
C14	C16	1.327627
C17	C18	1.500721
C17	H34	1.090501
C17	H33	1.089084
C18	C19	1.388220
C18	C20	1.384893
C19	C22	1.381504
C20	C21	1.385128
C21	C23	1.378678
C22	C23	1.381103
C23	H35	1.081479

Total SCF energy

	Value	Units
Total Energy	-2049.15134607	Eh
Nuclear Repulsion	2212.95968334	Eh
Electronic Energy	-4262.11102941	Eh
One Electron Energy	-7222.18907108	Eh
Two Electron Energy	2960.07804166	Eh
Potential Energy	-4092.72933776	Eh
Kinetic Energy	2043.57799168	Eh
Virial Ratio	2.00272725
Dispersion correction	-0.016210246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10080	20.37626	0.27546
y	-25.95259	25.52509	-0.42749
z	-8.79711	7.95965	-0.83746
μ [Debye]			2.49041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15134607	Eh
Final Single Point Energy	-2049.16755632
Nuclear Repulsion	2212.95968334	Eh
Dispersion correction	-0.016210246	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License